(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide

C24H24F3N11O3 — CID 139269332

IUPAC(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C24H24F3N11O3/c1-13(38-12-32-19-18(38)21(40)37(7-5-28)23(41)35(19)2)20(39)34-17-11-29-10-15(33-17)14-8-30-22(31-9-14)36-6-3-4-16(36)24(25,26)27/h8-13,16,18-19H,3-4,6-7H2,1-2H3,(H,33,34,39)/t13-,16+,18?,19?/m0/s1
InChIKeyUYYKTXHJCQBEEV-DSMSUNKMSA-N
MW571.52 g/mol
LogP1.25
Rot. Bonds6

About (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide

(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide (PubChem CID 139269332) has the molecular formula C24H24F3N11O3 and a molecular weight of 571.52 g/mol. Its IUPAC name is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
PubChem CID139269332
Molecular FormulaC24H24F3N11O3
Molecular Weight571.52 g/mol
Exact Mass571.20
IUPAC Name(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cncc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C24H24F3N11O3/c1-13(38-12-32-19-18(38)21(40)37(7-5-28)23(41)35(19)2)20(39)34-17-11-29-10-15(33-17)14-8-30-22(31-9-14)36-6-3-4-16(36)24(25,26)27/h8-13,16,18-19H,3-4,6-7H2,1-2H3,(H,33,34,39)/t13-,16+,18?,19?/m0/s1
InChIKeyUYYKTXHJCQBEEV-DSMSUNKMSA-N
XLogP1.25
TPSA163.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide (CID 139269332) is (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide is C[C@@H](C(=O)Nc1cncc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)n1)N1C=NC2C1C(=O)N(CC#N)C(=O)N2C.
What is the InChIKey of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
The InChIKey is UYYKTXHJCQBEEV-DSMSUNKMSA-N. The full InChI is InChI=1S/C24H24F3N11O3/c1-13(38-12-32-19-18(38)21(40)37(7-5-28)23(41)35(19)2)20(39)34-17-11-29-10-15(33-17)14-8-30-22(31-9-14)36-6-3-4-16(36)24(25,26)27/h8-13,16,18-19H,3-4,6-7H2,1-2H3,(H,33,34,39)/t13-,16+,18?,19?/m0/s1.
What are the key properties of (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide?
(2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide has a molecular weight of 571.52 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(cyanomethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-N-[6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 139269332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).